Ligand |
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| Ligand Name: 1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-3-CYANO-N-(1-ISOPROPYLPIPERIDIN-4-YL)-7-METHYL-1H-INDOLE-2-CARBOXAMIDE | ||
| HET ID: IIB | PubChem: 6540266 | |
| DrugBank: - | ChEMBL: CHEMBL191394 | |
| Canonical SMILES: N#Cc1c(C(=O)NC2CCN(CC2)C(C)C)n(c2c1cccc2C)Cc1noc(c1)c1ccc(s1)Cl | ||
| Standard InChI: InChI=1S/C27H28ClN5O2S/c1-16(2)32-11-9-18(10-12-32)30-27(34)26-21(14-29)20-6-4-5-17(3)25(20)33(26)15-19-13-22(35-31-19)23-7-8-24(28)36-23/h4-8,13,16,18H,9-12,15H2,1-3H3,(H,30,34) | ||
| Molecular Formula: C27H28ClN5O2S | Mol. Weight: 522.0615 | Heavy Atoms: 36 |
| Charge: 0 | Is Chiral: False | logP: 6.17098 |
| HBD: 1 | HBA: 8 | TPSA: 115.33 |
| #Bonds: 40 | #Rotatable Bonds: 7 | Shape Complexity: 0.3846154 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 0.07000000029802322 nM |
| BindingDB | Ki : 0.07000000029802322 nM |